Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/2697
Title: Theoretical study of the vertical electron excitation of linear carbon clusters C-3, C-5, and C-7
Authors: GIUFFREDA, Maria 
DELEUZE, Michael 
FRANCOIS, Jean-Pierre
Trofimov, AB
Issue Date: 2001
Publisher: JOHN WILEY & SONS INC
Source: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 85(4-5). p. 475-491
Abstract: The vertical electron excitation spectra of linear carbon clusters C-3, C-5, and C-7 have been investigated by means of polarization propagator calculations using the second-order algebraic diagrammatic construction [ADC(2)] scheme. The structure of singlet and triplet excited-state manifolds below the lowest ionization threshold has been analyzed in detail for the smallest prototype cluster C-3. The electronic spectra of all three molecules contain numerous low-lying single and double valence excitations, reflecting strongly the correlated nature in these clusters. The density of the excited states becomes increasingly high above the onset of Rydberg excitations. A substantial mixing of various valence and Rydberg configurations in this region does not allow for simple interpretation of the final electronic states. The spectroscopic and photophysical implications of this complex situation are discussed. Where possible the computed excitation energies and oscillator strength are compared with available experimental and previous theoretical data. (C) 2001 John Wiley & Sons, Inc.
Notes: Limburgs Univ Ctr, Dept SBM, Inst Mat Sci, IMO, B-3590 Diepenbeek, Belgium. Russian Acad Sci, Ctr Comp, Lab Quantum Chem, Irkutsk 664003, Russia.Giuffreda, MG, Limburgs Univ Ctr, Dept SBM, Inst Mat Sci, IMO, Univ Campus, B-3590 Diepenbeek, Belgium.
Keywords: carbon clusters; electronic excitation; Rydberg states; polarization propagator; Green's functions
Document URI: http://hdl.handle.net/1942/2697
ISSN: 0020-7608
e-ISSN: 1097-461X
DOI: 10.1002/qua.1512
ISI #: 000172016400032
Category: A1
Type: Journal Contribution
Validations: ecoom 2002
Appears in Collections:Research publications

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